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Carlos Bernardes (CB) completed his Ph.D. in Chemistry in 2008/06/16 at Universidade de Lisboa Faculdade de Ciências. He is currently an Auxiliary Researcher at Centro de Química Estrutural (CQE) and an Invited Assistant Professor at Faculdade de Ciências Universidade de Lisboa (FCUL). Additionally, he belongs to the executive team of CQE@FCUL. CB published 89 articles in peer-reviewed journals, has +2200 citations (h-index 25), one book section, and was involved in the organization of 5 conferences. He is currently supervising 3 PhD theses and two graduation works at FCUL. Students’ supervision also includes 5 MSc and 16 LSc/BSc completed works. He was the principal investigator in 2 projects and is currently participating in one. CB works in exact sciences with an emphasis on Chemical Sciences - Physical Chemistry. His published work included co-authoring scientific papers with over 340 collaborators on research topics that include crystallization, nucleation, pharmaceutical compounds, molecular dynamics, solution studies, small angle X-ray diffraction, mechanochemistry, thermodynamics, kinetics, polymorphism, crystal engineering, and thermal analysis. CB is also the author of 7 computer programs (most published in the Zenodo platform; https://zenodo.org) for data collection and analysis, and preparation and advanced data analysis of Molecular Dynamics simulations. Outreach activities include participating in several science events for the general public (e.g., as a member of the CQE image committee) and the curation and execution of an online exhibition entitled “Crystal and Their Skeletons”.
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Identification

Personal identification

Full name
Carlos Eduardo Sabino Bernardes

Citation names

  • Bernardes, Carlos
  • Bernardes, C. E. S.
  • Bernardes, C.

Author identifiers

Ciência ID
2012-F901-C994
ORCID iD
0000-0003-1490-9728

Email addresses

  • cebernardes@fc.ul.pt (Professional)

Addresses

  • Centro de Química Estrutural, Institute of Molecular Sciences, Departamento de Química e Bioquímica, Faculdade de Ciências Universidade de Lisboa, Campo Grande, 1749-016, Lisboa, Lisboa, Portugal (Professional)

Websites

Knowledge fields

  • Exact Sciences - Chemical Sciences - Physical Chemistry

Languages

Language Speaking Reading Writing Listening Peer-review
English Advanced (C1) Proficiency (C2) Advanced (C1) Advanced (C1) Intermediate (B1)
Spanish; Castilian Intermediate (B1) Intermediate (B1) Beginner (A1) Intermediate (B1)
French Beginner (A1) Intermediate (B1) Beginner (A1) Beginner (A1)
Portuguese (Mother tongue)
Education
Degree Classification
2015/07/01 - 2019/06/30
Concluded
 From Molecules to Crystals (Pós-doutoramento)
Major in Physical-Chemistry
Universidade de Lisboa Faculdade de Ciências, Portugal
2014/11/01 - 2015/06/30
Concluded
 Carbon nanomaterials and ionic liquids for the development of new sustainable technology applications (Pós-doutoramento)
Major in Physical-Chemistry
Universidade de Lisboa Instituto Superior Técnico, Portugal
2008/11/01 - 2014/10/31
Concluded
 Study of organic compounds using theoretical methods (Pós-doutoramento)
Major in Physical-Chemitry
Universidade de Lisboa Instituto Superior Técnico, Portugal
2004/04/01 - 2008/06/16
Concluded
 Química (Doutoramento)
Major in Química-Física
Universidade de Lisboa Faculdade de Ciências, Portugal
"Cristalização e Polimorfismo na 4’-Hidroxiacetofenona e Estudo da Energética de Compostos do Tipo Hidroxifenilcarbonilo (Crystallization and Polymorphism of 4’-Hydroxyacetophenone and Study of the Energetics of Hydroxybenzoyl Compounds)" (THESIS/DISSERTATION)
 n/a
2002/12/17
Concluded
 Química (Licenciatura)
Universidade de Évora, Portugal
"n/a" (THESIS/DISSERTATION)
 16
Affiliation

Science

Category
Host institution 		Employer
2022/08 - Current Auxiliary Researcher (Research) Universidade de Lisboa Centro de Química Estrutural, Portugal
Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal
2019/07/01 - 2022/07/01 Contracted Researcher (Research) Universidade de Lisboa Faculdade de Ciências, Portugal
Universidade de Lisboa Faculdade de Ciências, Portugal
2003/04/01 - 2004/03/31 Research Trainee (Research) Universidade de Lisboa Instituto Superior Técnico, Portugal

Teaching in Higher Education

Category
Host institution 		Employer
2022/09/01 - Current Invited Assistant Professor (University Teacher) Universidade de Lisboa Faculdade de Ciências, Portugal
Universidade de Lisboa Faculdade de Ciências, Portugal
2017/09/01 - 2019/08/31 Invited Assistant Professor (University Teacher) Universidade de Lisboa Faculdade de Ciências, Portugal
2011/09/01 - 2013/08/31 Invited Assistant Professor (University Teacher) Universidade de Lisboa Faculdade de Ciências, Portugal

Positions / Appointments

Category
Host institution 		Employer
2024/01/01 - Current Member of the CQE@FCUL Coordination Universidade de Lisboa Centro de Química Estrutural, Portugal
Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal
2022/01/01 - 2023/12/31 Coordinator of Research Group G9 - Molecular and Engineering Thermodynamics Universidade de Lisboa Centro de Química Estrutural, Portugal
2020/01/01 - 2021/12/31 Deputy Coordinator of Research Group G9 - Molecular and Engineering Thermodynamics Universidade de Lisboa Centro de Química Estrutural, Portugal

Others

Category
Host institution 		Employer
2017/10/01 - 2017/10/31 Short Term Mission to BAM, Grant from COST Action CM1402 Bundesanstalt für Materialforschung und -prüfung, Germany
2015/10/01 - 2015/10/31 Short Term Mission to BAM: Grant from COST Action CM1402 Bundesanstalt für Materialforschung und -prüfung, Germany
2015/09/01 - 2015/09/30 Short Term Mission to CINaM Centre Interdisciplinaire de Nanoscience de Marseille, France
2013/12/01 - 2013/12/31 Short Term Mission to the University of Duisburg-Essen Universität Duisburg-Essen - Campus Essen, Germany
2013/09/01 - 2013/09/30 Short Term Mission to the University of Vienna ; Grant from Project FCT-ANR/CTM-NAN/0135/2012 Universität Wien Fakultät für Chemie, Austria
2009/12/01 - 2009/12/31 Short Term Mission to the University of Duisburg-Essen Universität Duisburg-Essen - Campus Essen, Germany
2006/12/01 - 2006/12/31 Short Term Mission to the University of Duisburg-Essen Universität Duisburg-Essen - Campus Essen, Germany
Projects

Grant

Designation Funders
2020/10/01 - 2021/02/28 Study of Cocrystal Energetics
UIDB/00100/2020
Supervisor
Universidade de Lisboa Centro de Química Estrutural, Portugal
Concluded

Contract

Designation Funders
2018/08/01 - 2021/08/01 Sustainable Transportation Systems: Energy Harvesting and Storage using Ionic Liquids
PTDC/QUI-QFI/28367/2017
Researcher
Universidade de Lisboa Centro de Química Estrutural, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2018/06/01 - 2021/05/31 From Molecules to Crystals: Understanding the Key Factors that Govern the Observation of Crystal Structures
LISBOA-01-0145-FEDER-028401
Researcher
Universidade de Lisboa Centro de Química Estrutural, Portugal
 Associação para a Inovação e Desenvolvimento da FCT
Ongoing
2020/02/01 - 2021/01/31 Mechanisms of Crystallization of Sulfapyridine, Sulfalene, and Sulfamethizole, from Methanol and Acetonitrile Solutions
CY23502
Principal investigator
Diamond Light Source Ltd, United Kingdom
 Diamond Light Source Ltd
Ongoing
2018/01/01 - 2020/12/31 In situ mechanochemistry: structure, thermodynamics, kinetics, and mechanisms
406239563
Researcher
Bundesanstalt für Materialforschung und -prüfung, Germany
 Deutsche Forschungsgemeinschaft
Ongoing
2018/11/27 - 2018/12/01 From molecules to crystals: Catching prenucleation entities
20858
Researcher
Diamond Light Source Ltd
Concluded
2012/01/01 - 2015/06/30 Development and Optimization of an All-atom Force Field for Crystalline Organic Compounds
PTDC/QUI-QUI/116847/2010
Principal investigator
Universidade de Lisboa Centro de Química Estrutural, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2010/01 - 2013/01 Polymorphism in Molecular Organic Solids: Structure and Energetics
PTDC/QUI-QUI/098216/2008
Researcher
Fundação para a Ciência e Tecnologia
2010/01/01 - 2012/12/31 Molecular Modeling of Ionic Liquids: from Structure to Thermodynamics.
PTDC/QUI-QUI/101794/2008
Researcher
Universidade de Lisboa Centro de Química Estrutural, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded

Other

Designation Funders
2019/10/02 - Current Network for Equilibria and Chemical Thermodynamics Advanced Research (NECTAR)
CA18202
Other
European Cooperation in Science and Technology, Belgium
Ongoing
2023/09/18 - 2027/09/17 Bringing Experiment and Simulation Together in Crystal Structure Prediction (BEST-CSP)
CA22107
Researcher
European Cooperation in Science and Technology, Belgium
Ongoing
2023/01/01 - 2024/12/31 Microcalorimetry and fluorescence nanothermometry in early detection of immune T-cell exhaustion
2022.06098.PTDC
Researcher
FCiênciasID Associação para a Investigação e Desenvolvimento de Ciências, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2014/04/01 - 2018/11/30 From molecules to crystals - how do organic molecules form crystals? (Crystallize)
CM1402
Researcher
European Cooperation in Science and Technology, Belgium
 European Cooperation in Science and Technology
Concluded
2013/04/01 - 2015/12/31 Carbon Nanomaterials and Ionic Liquids; From fundamentals to sustainable technology applications.
FCT-ANR/CTM-NAN/0135/2012
Researcher
Universidade de Lisboa Centro de Química Estrutural, Portugal
 Nederlandse Organisatie voor Wetenschappelijk Onderzoek
Concluded
Outputs

Publications

Book chapter
  1. Bernardes, C. E. S.. "E que se faça luz: com Árgon". In Os Elementos em Ciências - Uma viagem pela Tabela Periódica, edited by Mourato, A; Carvalho, A. P.; Martins, F.; Pamplona, T., 69-70. Lisbon, Portugal: Faculdade de Ciências da Universidade de Lisboa, 2020.
    Published
Conference abstract
  1. Bento, R. N.; Bernardes, C. E. S.; Marques, C.; Justino, G. C.; Minas da Piedade, M.E.. "Metabolic Pathway Deficiencies are Compensated by Higher Energy Dissipation to Maintain Microbiological Growth rate in Saccharomyces cerevisiae". Paper presented in 27th Annual Conference of the Society for Redox Biology & Medicine, Online, 2020.
    Published
  2. Feliciano, I. O.; Bernardes, C. E. S.; Naese, C.; Emmerling, F.; Minas da Piedade, M.E.. "Exploring Calorimetry as a Tool to Investigate Polymorphism in Organic Compounds". Paper presented in International School of Chemistry “Chemistry for everyday life – Web Edition,, 2020.
  3. Lopes, Catia S. D.; Bernardes, C. E. S.; Minas da Piedade, M.E.. "A Force Field for Halogenated Active Pharmaceutical Ingredients". Paper presented in International School of Chemistry “Chemistry for everyday life” – Web Edition, 2020.
  4. Feliciano, I. O.; Bernardes, C. E. S.; Naese, C.; Emmerling, F.; Minas da Piedade, M.E.. "Calorimetry Meets Polymorphism in Molecular Organic Solids". Paper presented in CQEDays 2020, Spring Meeting, Online conference on Twitter and Zoom, 2020.
Conference poster
  1. I.O. Feliciano; Bernardes, C. E. S.; Minas da Piedade, M. E.. "Energetics of Nicotinamide:Adipic Acid Co-crystals with Different Stoichiometries". Paper presented in Journées d'Étude des Équilibres entre Phases (JEEP 2023), 2023.
  2. D. F. Valente-Matias; A. O'Sullivan; Bernardes, C. E. S.; L. Padrela; M. E. Minas da Piedade. "Assessment of the Stability of Tramadol Hydrochloride-Celecoxib Co-crystal and Amorphous Nanoparticles". Paper presented in 15th National Physical Chemistry Meeting, 2023.
  3. I. O. Feliciano; Bernardes, C. E. S.; D. Al-Sabbagh; F. Emmerling; M. E. Minas da Piedade. "On the Dynamics of Formation of Co-Crystals With Different Stoichiometries Using Mechanochemical Activation: Calorimetric and Real-Time in situ Synchrotron X-ray Diffraction Studies of the Maleic Acid:L-Phenylanaline System". Paper presented in 15th National Physical Chemistry Meeting, 2023.
  4. D. S. Baptista; Bernardes, C. E. S.. "Unveiling the Secrets of Crystallization From Solution: The Precipitation of Niacin From Ethanol Solution". Paper presented in 15th National Physical Chemistry Meeting, 2023.
  5. A. C. L. Conceição; A. O. L. Évora; Bernardes, C. E. S.; M. E. Minas da Piedade. "Control of Co-Crystal Crystallization from Water Using Speciation Modelling". Paper presented in 15th National Physical Chemistry Meeting, 2023.
  6. M. Dzida; S. Boncel; B. Józwiak; H. F. Greer; M. Dulski; A. Golba; R. Flamholc; et al. "Study of Long Multi-Walled Carbon Nanotube Networks in Ionanofluids With Substantially Improved Thermal Conductivity". Paper presented in 28th EUCHEM Conference on Molten Salts and Ionic Liquids, 2022.
  7. D. Golodnizky; Y. Shmidov; R. Bitton; Bernardes, C. E. S.; M. Davidovich-Pinhas. "Isotropic liquid state of triacylglycerols: The starting point of fats and oils crystallization". Paper presented in 2022 AOCS Annual Meeting & Expo, 2022.
  8. "Looking at the Organization of Molecules in Solution". Paper presented in The Materials and Molecular Modelling Hub++ Annual Conference 2021, 2021.
  9. "Insights on the Crystallization Process of Simvastatin from a Solution". Paper presented in New Horizons in Nucleation: a playground for classical and ab initio simulation methods, CECAM Psi-k Research Conference, 2021.
  10. I.O. Feliciano; Minas da Piedade, M. E.. "Influence of Stoichiometry on the Energetics of a Two-Component Crystal System". Paper presented in BCA/BACG Spring Meeting, London, UK, March 2021, CCG16, 2021.
  11. C. S. D. Lopes; Minas da Piedade, M. E.. "Crystallization of Sulfonamides: A Phase Diagram, Calorimetric and NMR". Paper presented in BCA/BACG Spring Meeting, London, UK, 2021.
  12. Bernardes, C. E. S.; Lopes, C. S. D.; Bento, R. N.; Esteves, C. V.; Feliciano, I.; Simões, R. G.; Pereira, D. F.; et al. "Molecules, Crystals, and Living Cells Through the Eyes of Calorimetry, Structural Characterization and Simulations". Paper presented in CQEDays 2020, Spring Meeting, Online conference on Twitter and Zoom, 2020.
  13. Bernardes, Carlos; P. L. T. Melo; D. Yu. Ilin; V. A. Lukyanova; A. I. Druzhinina; M. E. Minas da Piedade. "Polymorphism in 4'-Hydroxyacetophenone: The full Picture From 0 K to Fusion". Paper presented in 2019 Annual Conference of the British Association of Crystal Growth (BACG), Royal Society, London, UK, 2019.
  14. M. F. M. Piedade; R. G. Simões; C. S. D. Lopes; Bernardes, Carlos; M. E. Minas da Piedade. "Screening Polymorphism in 4-HOC6H4COR Compounds". Paper presented in 2019 Annual Conference of the British Association of Crystal Growth (BACG), Royal Society, London, UK, 2019.
  15. Bernardes, Carlos. "From Molecules to Crystals: An Experimental and Theoretical Overview". Paper presented in British Association for Crystal Growth Annual Conference 2018, Limerick, Ireland, 2018.
  16. Bernardes, Carlos; C. S. D. Lopes; R. G. Simões; M. F. M. Piedade. "Structure/Energetics Relationships in 4’-Hydroxybenzoyl Compounds". Paper presented in British Association for Crystal Growth Annual Conference 2017, Manchester,UK, 2017.
  17. Bernardes, Carlos. "Aggregates: Finding Crystal Structures in Molecular Simulation Results of Solutions". Paper presented in 12th International Workshop of the Crystal Growth of Organic Material & 47th Annual British Association of Crystal Growth Conference Joint Conference, Leeds, UK, 2016.
  18. Bernardes, Carlos; Christian Schröder; J.N. Canongia Lopes. "Implementation of Polarizable Force Fields for Molecular Dynamic Simulations of Ionic Liquids". Paper presented in XII Encontro Nacional de Química-Física, Évora, Portugal, 2016.
  19. Bernardes, Carlos; H. A. P. Diogo; A. Joseph; M. E. M. da Piedade. "A Molecular Dynamics Approach to Study Structural and Energetic Aspects of Molecular Organic Crystals". Paper presented in 2014 Annual Conference of the BACG-British Association for Crystal Growth, Leeds, UK, 2014.
  20. Bernardes, Carlos; R. G. Simões; S. Range; M. Epple; M. E. Minas da Piedade. "Size-Matters: An Experimental Study of the Influence of Particle Size on the Lattice Energy of NaCl Crystals". Paper presented in 2014 Annual Conference of the BACG-British Association for Crystal Growth, Leeds, UK, 2014.
  21. Diogo, H. P.; Simões, Ricardo; Bernardes, C. E. S.; Minas da Piedade, M. E.; Piedade, M. F. M.. "Structural and Thermal Characterization of Simvastatin". Paper presented in 22nd International Conference on Chemical Thermodynamics, Búzios, Brasil, August 2012, 2012.
Edited book
  1. Bernardes, C. E. S.. Book of Abstracts: 15th National Physical Chemistry Meeting - 4th Computational Chemistry Symposium. Sociedade Portuguesa de Química. 2023.
  2. Bernardes, C. E. S.. Book of Abstracts of the CQE Days 2022 – Spring Meeting. Centro de Química Estrutural. 2022.
  3. A. P. Carvalho; A. Cristino; A. Mourato; Bernardes, C. E. S.; G. Justino; J. Marquês; T. Morais; K. Shimizu; M. A. Soares. Book of Abstracts of the CQE Days 2021 – Spring Meeting. Lisbon, Portugal: Centro de Química Estrutural. 2021.
    Editor
  4. Bernardes, Carlos. Book of Abstracts of the CQE Days Spring Meeting 2019. Lisbon, Portugal. 2019.
    Published • Editor
Journal article
  1. Golodnizky, Daniel; Bernardes, Carlos E.S.; Davidovich-Pinhas, Maya. "Isotropic liquid state of cocoa butter". Food Chemistry 439 (2024): 138066. http://dx.doi.org/10.1016/j.foodchem.2023.138066.
    10.1016/j.foodchem.2023.138066
  2. Carlos E.S. Bernardes; Inês O. Feliciano; Christoph Naese; Franziska Emmerling; Manuel E. Minas da Piedade. Corresponding author: Carlos E.S. Bernardes. "Energetics of dehydroepiandrosterone polymorphs I and II from solution and drop-sublimation Calvet microcalorimetry measurements". The Journal of Chemical Thermodynamics (2023): https://doi.org/10.1016/j.jct.2023.107137.
    10.1016/j.jct.2023.107137
  3. António, Catarina T.; Évora, António O. L.; Bernardes, Carlos E. S.; Diogo, Hermínio P.; de Araujo, Gabriel L. B.; Smith, Pamela; Byrn, Stephen R.; Fausto, Rui; Minas da Piedade, Manuel E.. "Polymorphism in Erlotinib Hydrochloride: New Insights into Relative Stability, Thermal Behavior, and Structural Differences of Forms A and B". Crystal Growth Design 23 10 (2023): 7374-7384. http://dx.doi.org/10.1021/acs.cgd.3c00791.
    10.1021/acs.cgd.3c00791
  4. Feliciano, Inês O.; Bernardes, Carlos E.S.; Minas da Piedade, Manuel E.. "Standard molar enthalpy of sublimation of form I nicotinamide". The Journal of Chemical Thermodynamics 182 (2023): 107042. http://dx.doi.org/10.1016/j.jct.2023.107042.
    10.1016/j.jct.2023.107042
  5. Rafaela T. Marques; Liliana P. Ferreira; Clara S. B. Gomes; Cátia S. D. Lopes; Carlos E. S. Bernardes; Nirod Kumar Sarangi; Tia E. Keyes; Paulo N. Martinho. "Reversible Single-Crystal-to-Single-Crystal Transformations in a salEen Fe(III) Spin Crossover Sponge". Crystal Growth & Design (2023): https://doi.org/10.1021/acs.cgd.2c01405.
    10.1021/acs.cgd.2c01405
  6. Catarina García; Carlos E. S. Bernardes; M. Fátima M. Piedade; Gaia Fumagalli; Eleonora Colombo; Ana M. Díaz-Lanza; Catarina P. Reis; et al. "Dehydroroyleanone as a Building Block for a Drug Delivery Platform Based on Self-Assembled Nanoparticles: Structural Studies and Chemical Modification". ACS Omega (2022): https://doi.org/10.1021/acsomega.2c05353.
    10.1021/acsomega.2c05353
  7. Dzida, Marzena; Boncel, Slawomir; Józwiak, Bertrand; Greer, Heather F.; Dulski, Mateusz; Scheller, Lukasz; Golba, Adrian; et al. "High-Performance Ionanofluids from Subzipped Carbon Nanotube Networks". ACS Appl. Mater. Interfaces 14 45 (2022): 50836-50848. http://dx.doi.org/10.1021/acsami.2c14057.
    10.1021/acsami.2c14057
  8. Golodnizky, Daniel; Shmidov, Yulia; Bitton, Ronit; Bernardes, Carlos E.S.; Davidovich-Pinhas, Maya. "Isotropic liquid state of triacylglycerols". Journal of Molecular Liquids 353 (2022): 118703. http://dx.doi.org/10.1016/j.molliq.2022.118703.
    10.1016/j.molliq.2022.118703
  9. Bernardes, Carlos E. S.. Corresponding author: Bernardes, Carlos E. S.. "DLPGEN: Preparing Molecular Dynamics Simulations with Support for Polarizable Force Fields". Journal of Chemical Information and Modeling 62 6 (2022): 1471-1478. http://dx.doi.org/10.1021/acs.jcim.1c01431.
    10.1021/acs.jcim.1c01431
  10. Lopes, Cátia S.D.; Bernardes, Carlos. Corresponding author: Bernardes, Carlos. "Cristais e Seus Esqueletos". Química (2022): https://b-quimica.spq.pt/files/files/BSPQ/64.pdf.
    Open access • Accepted • 10.52590/M3.P704.A30002605
  11. Paiva, Tiago G.; Zanatta, Marcileia; Cabrita, Eurico J.; Bernardes, Carlos E.S.; Corvo, Marta C.. "DMSO/IL solvent systems for cellulose dissolution: Binary or ternary mixtures?". Journal of Molecular Liquids 345 (2022): 117810. http://dx.doi.org/10.1016/j.molliq.2021.117810.
    10.1016/j.molliq.2021.117810
  12. Bernardes, C. E. S.; Klimenko, Kyrylo; Canongia Lopes, José N.. Corresponding author: Bernardes, C. E. S.. "Water Solubility Trends in Ionic Liquids: The Quantitative Structure-Property Relationship Model versus Molecular Dynamics". The Journal of Physical Chemistry B 125 41 (2021): 11491-11497. http://dx.doi.org/10.1021/acs.jpcb.1c06133.
    10.1021/acs.jpcb.1c06133
  13. Inês O. Feliciano; Daniela P. Silva; M. Fátima M. Piedade; Carlos E. S. Bernardes; Manuel E. Minas da Piedade. "First and Second Dissociation Enthalpies in Bi-Component Crystals Consisting of Maleic Acid and L-Phenylalanine". Molecules (2021): https://doi.org/10.3390/molecules26185714.
    10.3390/molecules26185714
  14. Carrera, Gonçalo V. S. M.; Inês, João; Bernardes, Carlos E. S.; Klimenko, Kyrylo; Shimizu, Karina; Canongia Lopes, José N.. "The Solubility of Gases in Ionic Liquids: A Chemoinformatic Predictive and Interpretable Approach". ChemPhysChem 22 21 (2021): 2190-2200. http://dx.doi.org/10.1002/cphc.202100632.
    10.1002/cphc.202100632
  15. Maria T. Heilmann; Ricardo. G. Simões; Bernardes, C. E. S.; Yen Ramisch; Ralf Bienert; Matthias Röllig; Franziska Emmerling; Manuel E. Minas da Piedade. Corresponding author: Bernardes, C. E. S.. "Real-Time In situ XRD Study of Simvastatin Crystallization in Levitated Droplets". Crystal Growth & Design (2021): https://doi.org/10.1021/acs.cgd.1c00509.
    10.1021/acs.cgd.1c00509
  16. Feliciano, Inês O.; Bernardes, Carlos E.S.; Minas da Piedade, Manuel E.. "Standard molar enthalpy of the orthorhombic to monoclinic polymorphic phase transition in 4'-hydroxyacetophenone from enthalpy of solution measurements". The Journal of Chemical Thermodynamics 158 (2021): 106445. http://dx.doi.org/10.1016/j.jct.2021.106445.
    10.1016/j.jct.2021.106445
  17. Simões, Ricardo G.; Melo, Pedro L. T.; Bernardes, C. E. S.; Heilmann, Maria T.; Emmerling, Franziska; Minas da Piedade, Manuel E.. Corresponding author: Bernardes, C. E. S.. "Linking Aggregation in Solution, Solvation, and Solubility of Simvastatin: An Experimental and MD Simulation Study". Crystal Growth & Design 21 1 (2020): 544-551. http://dx.doi.org/10.1021/acs.cgd.0c01325.
    Published • 10.1021/acs.cgd.0c01325
  18. Bernardes, C. E. S.; Joseph, Abhinav; da Piedade, Manuel E. Minas. Corresponding author: Bernardes, C. E. S.. "Some practical aspects of heat capacity determination by differential scanning calorimetry". Thermochimica Acta 687 (2020): 178574. http://dx.doi.org/10.1016/j.tca.2020.178574.
    Published • 10.1016/j.tca.2020.178574
  19. Ricardo G. Simões; Cátia S. D. Lopes; M. Fátima M. Piedade; Carlos E. S. Bernardes; Hermínio P. Diogo; Manuel E. Minas da Piedade. "Conformational and Nonconformational Polymorphism in 4'-Hydroxyvalerophenone: A Structure Energetics Dynamics Perspective". Crystal Growth & Design (2020): https://doi.org/10.1021/acs.cgd.9b01481.
    10.1021/acs.cgd.9b01481
  20. Faria, Bruno; Silvestre, Nuno; Bernardes, Carlos; Lopes, José N.C.. "Towards the development of nanosprings from confined carbyne chains". Physica E: Low-dimensional Systems and Nanostructures 117 (2020): 113831. http://dx.doi.org/10.1016/j.physe.2019.113831.
    10.1016/j.physe.2019.113831
  21. Faria, Bruno; Bernardes, Carlos E. S.; Silvestre, Nuno; Canongia Lopes, José N.. "C13 - A new empirical force field to characterize the mechanical behavior of carbyne chains". Physical Chemistry Chemical Physics 22 2 (2020): 758-771. http://dx.doi.org/10.1039/c9cp03867a.
    10.1039/c9cp03867a
  22. Andreia S. L. Gouveia; Bernardes, C. E. S.; Alexander S. Shaplov; Elena I. Lozinskaya; José N. Canongia Lopes; Isabel M. Marrucho. Corresponding author: Bernardes, C. E. S.. "Tuning the miscibility of water in imide-based ionic liquids". Physical Chemistry Chemical Physics (2020): https://doi.org/10.1039/D0CP05074A.
    10.1039/D0CP05074A
  23. António O. L. Évora; Carlos E. S. Bernardes; M. Fátima M. Piedade; António C. L. Conceição; Manuel E. Minas da Piedade. "Energetics of Glycine Cocrystal or Salt Formation with Two Regioisomers: Fumaric Acid and Maleic Acid". Crystal Growth & Design 19 9 (2019): 5054-5064. https://doi.org/10.1021/acs.cgd.9b00379.
    10.1021/acs.cgd.9b00379
  24. Carlos Bernades; Marina Carravetta; Simon J. Coles; Ernst R. H. van Eck; Hugo Meekes; Manuel E. Minas da Piedade; Mateusz B. Pitak; et al. "The Curious Case of Acetaldehyde Phenylhydrazone: Resolution of a 120 Year Old Puzzle where Forms with Vastly Different Melting Points Have the Same Structure". Crystal Growth & Design (2019): https://doi.org/10.1021/acs.cgd.8b01459.
    10.1021/acs.cgd.8b01459
  25. Bernardes, C. E. S.; Donato, Mariana T.; Piedade, M. Fátima M.; Diogo, Hermínio P.; Canongia Lopes, José N.; Minas da Piedade, Manuel E.. Corresponding author: Bernardes, C. E. S.. "A force field for MD simulations on rhenium organometallic compounds developed from enthalpy of sublimation and X-ray diffraction measurements". The Journal of Chemical Thermodynamics (2019): http://dx.doi.org/10.1016/j.jct.2019.01.016.
    10.1016/j.jct.2019.01.016
  26. Andreia S. L. Gouveia; Carlos E. S. Bernardes; Elena I. Lozinskaya; Alexander S. Shaplov; José N. Canongia Lopes; Isabel M. Marrucho. "Neat ionic liquids versus ionic liquid mixtures: a combination of experimental data and molecular simulation". Physical Chemistry Chemical Physics (2019): https://doi.org/10.1039/C9CP03021B.
    10.1039/C9CP03021B
  27. Abhinav Joseph; Joana S. Rodrigues Alves; Carlos E. S. Bernardes; M. Fátima M. Piedade; Manuel E. Minas da Piedade. "Tautomer selection through solvate formation: the case of 5-hydroxynicotinic acid". CrystEngComm (2019): https://doi.org/10.1039/C8CE02108B.
    10.1039/C8CE02108B
  28. Ricardo G. Simões; Carlos E. S. Bernardes; Abhinav Joseph; M. Fátima M. Piedade; Werner Kraus; Franziska Emmerling; Hermíno P. Diogo; Manuel E. Minas da Piedade. "Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions". Molecular Pharmaceutics (2018): https://doi.org/10.1021/acs.molpharmaceut.8b00818.
    10.1021/acs.molpharmaceut.8b00818
  29. Gabriel L. B. de Araujo; Fabio Furlan Ferreira; Carlos E. S. Bernardes; Juliana A. P. Sato; Otávio M. Gil; Dalva L. A. de Faria; Raimar Loebenberg; et al. "A New Thermodynamically Favored Flubendazole/Maleic Acid Binary Crystal Form: Structure, Energetics, and in Silico PBPK Model-Based Investigation". Crystal Growth & Design (2018): https://doi.org/10.1021/acs.cgd.7b01807.
    10.1021/acs.cgd.7b01807
  30. Carlos E. S. Bernardes; Catarina Garcia; Filipe Pereira; Joana Mota; P. Pereira; Maria J. Cebola; Catarina P. Reis; et al. "Extraction Optimization and Structural and Thermal Characterization of the Antimicrobial Abietane 7a-Acetoxy-6ß-hydroxyroyleanone". Molecular Pharmaceutics (2018): https://doi.org/10.1021/acs.molpharmaceut.7b00892.
    10.1021/acs.molpharmaceut.7b00892
  31. Bento, Rafael N.; Rendas, Miguel A.; Bernardes, Carlos E.S.; Santos, M. Soledade C.S.; Antunes, Fernando; Minas da Piedade, Manuel E.. "Kinetics of the base catalysed hydrolysis of methyl paraben revisited: Implications for determination of the effective volume of flow-microcalorimeters used to study cell cultures". Thermochimica Acta 659 (2018): 82-88. http://dx.doi.org/10.1016/j.tca.2017.11.008.
    10.1016/j.tca.2017.11.008
  32. Inês C. M. Vaz; Margarida Bastos; Carlos E. S. Bernardes; José N. Canongia Lopes; Luís M. N. B. F. Santos. "Solvation of alcohols in ionic liquids – understanding the effect of the anion and cation". Physical Chemistry Chemical Physics (2018): https://doi.org/10.1039/C7CP07525A.
    10.1039/C7CP07525A
  33. A. Mão de Ferro; P. M. Reis; M. R. C. Soromenho; C. E. S. Bernardes; K. Shimizu; A. A. Freitas; J. M. S. S. Esperança; J. N. Canongia Lopes; L. P. N. Rebelo. "Designing the ammonium cation to achieve a higher hydrophilicity of bistriflimide-based ionic liquids". Physical Chemistry Chemical Physics (2018): https://doi.org/10.1039/C8CP03398F.
    10.1039/C8CP03398F
  34. Bernardes, C. E. S.; José N. Canongia Lopes. Corresponding author: Bernardes, C. E. S.. "Modeling Halogen Bonds in Ionic Liquids: A Force Field for Imidazolium and Halo-Imidazolium Derivatives". Journal of Chemical Theory and Computation (2017): https://doi.org/10.1021/acs.jctc.7b00645.
    10.1021/acs.jctc.7b00645
  35. Bernardes, Carlos E. S.; Shimizu, Karina; Canongia Lopes, José N.. "Comparative structural analyses in four ionic liquid systems: the two low-q peaks of IL structure factor functions". Molecular Simulation 44 6 (2017): 478-484. http://dx.doi.org/10.1080/08927022.2017.1396329.
    10.1080/08927022.2017.1396329
  36. Bernardes, C. E. S.. Corresponding author: Bernardes, C. E. S.. "AGGREGATES: Finding structures in simulation results of solutions". Journal of Computational Chemistry 38 10 (2017): 753-765. https://doi.org/10.1002%2Fjcc.24735.
    10.1002/jcc.24735
  37. Abhinav Joseph; Carlos E. S. Bernardes; Anna I. Druzhinina; Raisa M. Varushchenko; Thi Yen Nguyen; Franziska Emmerling; Lina Yuan; et al. "Polymorphic Phase Transition in 4'-Hydroxyacetophenone: Equilibrium Temperature, Kinetic Barrier, and the Relative Stability of Z' = 1 and Z' = 2 Forms". Crystal Growth & Design 17 4 (2017): 1918-1932. https://doi.org/10.1021/acs.cgd.6b01876.
    10.1021/acs.cgd.6b01876
  38. Lopes, Catia S. D.; Bernardes, Carlos E. S.; Piedade, M. Fatima M.; Diogo, Herminio P.; Minas da Piedade, Manuel E.. "A new polymorph of 4'-hydroxyvalerophenone revealed by thermoanalytical and X-ray diffraction studies". European Physical Journal-Special Topics 226 5 (2017): 849-855. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000399817700004&KeyUID=WOS:000399817700004.
    10.1140/epjst/e2016-60187-0
  39. Joshua E. S. J. Reid; Filipe Agapito; Carlos E. S. Bernardes; Filomena Martins; Adam J. Walker; Seishi Shimizu; Manuel E. Minas da Piedade. "Structure–property relationships in protic ionic liquids: a thermochemical study". Physical Chemistry Chemical Physics 19 30 (2017): 19928-19936. https://doi.org/10.1039/C7CP02230A.
    10.1039/C7CP02230A
  40. Joshua E. S. J. Reid; Carlos E. S. Bernardes; Filipe Agapito; Filomena Martins; Seishi Shimizu; Manuel E. Minas da Piedade; Adam J. Walker. "Structure-property relationships in protic ionic liquids: a study of solvent-solvent and solvent¿solute interactions". Phys. Chem. Chem. Phys. 19 41 (2017): 28133-28138. https://doi.org/10.1039/C7CP05076C.
    10.1039/C7CP05076C
  41. Lesch, Volker; Diddens, Diddo; Bernardes, Carlos E S; Golub, Benjamin; Dequidt, Alain; Zeindlhofer, Veronika; Sega, Marcello; Schroder, Christian. "ForConX: A forcefield conversion tool based on XML.". Journal of computational chemistry 38 9 (2017): 629-638. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=MEDLINE&KeyUT=MEDLINE:28211110&KeyUID=MEDLINE:28211110.
    10.1002/jcc.24708
  42. Lopes, Catia S. D.; Agapito, Filipe; Bernardes, Carlos E. S.; Minas da Piedade, Manuel E.. "Thermochemistry of 4-HOC6H4COR (R = H, CH3, C2H5, n-C3H7, n-C4H9, n-C5H11, and n-C6H13) compounds". Journal of Chemical Thermodynamics 104 (2017): 281-287. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000387986900030&KeyUID=WOS:000387986900030.
    10.1016/j.jct.2016.09.026
  43. Andreia S. L. Gouveia; Carlos E. S. Bernardes; Liliana C. Tomé; Elena I. Lozinskaya; Yakov S. Vygodskii; Alexander S. Shaplov; José N. Canongia Lopes; Isabel M. Marrucho. "Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model". Physical Chemistry Chemical Physics 19 43 (2017): 29617-29624. https://doi.org/10.1039/C7CP06081E.
    10.1039/C7CP06081E
  44. Bernardes, Carlos E. S.; Shimizu, Karina; Canongia Lopes, Jose Nuno; Marquetand, Philipp; Heid, Esther; Steinhauser, Othmar; Schroeder, Christian. "Additive polarizabilities in ionic liquids". Physical Chemistry Chemical Physics 18 3 (2016): 1665-1670. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000369482100035&KeyUID=WOS:000369482100035.
    10.1039/c5cp06595j
  45. Silva, Ana L. R.; Morais, Victor M. F.; Ribeiro da Silva, Maria D. M. C.; Simoes, Ricardo G.; Bernardes, Carlos E. S.; Piedade, M. Fatima M.; Minas da Piedade, Manuel E.. "Structural and energetic characterization of anhydrous and hemihydrated 2-mercaptoimidazole: Calorimetric, X-ray diffraction, and computational studies". Journal of Chemical Thermodynamics 95 (2016): 35-48. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000368762600005&KeyUID=WOS:000368762600005.
    10.1016/j.jct.2015.11.010
  46. Oliveira, Filipe S.; Cabrita, Eurico J.; Todorovic, Smilja; Bernardes, Carlos E. S.; Canongia Lopes, Jose N.; Hodgson, Jennifer L.; MacFarlane, Douglas R.; Rebelo, Luis P. N.; Marrucho, Isabel M.. "Mixtures of the 1-ethyl-3-methylimidazolium acetate ionic liquid with different inorganic salts: insights into their interactions". Physical Chemistry Chemical Physics 18 4 (2016): 2756-2766. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000369506000052&KeyUID=WOS:000369506000052.
    10.1039/c5cp06937h
  47. Bento, Rafael N.; Rendas, Miguel A.; Semedo, Valdir A. R.; Bernardes, Carlos E. S.; Santos, M. Soledade C. S.; Diogo, Herminio P.; Antunes, Fernando; Minas da Piedade, Manuel E.. "The standard molar enthalpy of the base catalysed hydrolysis of methyl paraben revisited". Journal of Chemical Thermodynamics 103 (2016): 176-180. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000384056300021&KeyUID=WOS:000384056300021.
    10.1016/j.jct.2016.07.042
  48. Vitorino, J.; Agapito, F.; Bernardes, C.E.S.; Minas Da Piedade, M.E.. "Thermochemistry of 1-alkylimidazoles". Journal of Chemical Thermodynamics 80 (2015): 59-64. http://www.scopus.com/inward/record.url?eid=2-s2.0-84907905948&partnerID=MN8TOARS.
    10.1016/j.jct.2014.08.020
  49. Bernardes, C. E. S.; Joseph, Abhinav. Corresponding author: Bernardes, C. E. S.. "Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals". Journal of Physical Chemistry a 119 12 (2015): 3023-3034. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000351971400028&KeyUID=WOS:000351971400028.
    10.1021/jp512349r
  50. Bernardes, C. E. S.; Mochida, Tomoyuki; Canongia Lopes, Jose N.. Corresponding author: Bernardes, C. E. S.. "Modeling the structure and thermodynamics of ferrocenium-based ionic liquids". Physical Chemistry Chemical Physics 17 15 (2015): 10200-10208. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000352270700067&KeyUID=WOS:000352270700067.
    10.1039/c5cp00695c
  51. Joseph, Abhinav; Bernardes, Carlos E. S.; Viana, Ana S.; Piedade, M. Fatima M.; Minas da Piedade, Manuel E.. "Kinetics and Mechanism of the Thermal Dehydration of a Robust and Yet Metastable Hemihydrate of 4-Hydroxynicotinic Acid". Crystal Growth & Design 15 7 (2015): 3511-3524. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000357435800053&KeyUID=WOS:000357435800053.
    10.1021/acs.cgd.5b00594
  52. Bernardes, C. E. S.; Shimizu, Karina; Canongia Lopes, Jose N.. Corresponding author: Bernardes, C. E. S.. "Solvent effects on the polar network of ionic liquid solutions". Journal of Physics-Condensed Matter 27 19 (2015): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000353778800018&KeyUID=WOS:000353778800018.
    10.1088/0953-8984/27/19/194116
  53. Range, Sven; Bernardes, Carlos E. S.; Simoes, Ricardo G.; Epple, Matthias; Minas da Piedade, Manuel E.. "Size Matters: An Experimental and Computational Study of the Influence of Particle Size on the Lattice Energy of NaCl". Journal of Physical Chemistry C 119 8 (2015): 4387-4396. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000350329300055&KeyUID=WOS:000350329300055.
    10.1021/jp5124772
  54. Canongia Lopes, Jose Nuno; Shimizu, Karina; Bernardes, Carlos E. S.; Rebelo, Luis Paulo N.. "Probing the complex structure and properties of ionic liquids using MD simulations". Abstracts of Papers of the American Chemical Society 248 (2014): http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000349167403780&KeyUID=WOS:000349167403780.
  55. Shimizu, Karina; Bernardes, Carlos E. S.; Canongia Lopes, Jose N.. "The complex structure of ionic liquids at an atomistic level: from "red-and-greens" to charge templates". Pure and Applied Chemistry 86 2 (2014): 119-133. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000332035400005&KeyUID=WOS:000332035400005.
    10.1515/pac-2014-5021
  56. Vitorino, J.; Agapito, F.; Piedade, M.F.M.; Bernardes, C.E.S.; Diogo, H.P.; Leal, J.P.; Minas Da Piedade, M.E.. "Thermochemistry of 1,1,3,3-tetramethylguanidine and 1,1,3,3- tetramethylguanidinium nitrate". Journal of Chemical Thermodynamics 77 (2014): 179-189. http://www.scopus.com/inward/record.url?eid=2-s2.0-84905492764&partnerID=MN8TOARS.
    10.1016/j.jct.2014.01.007
  57. Bernardes, C.E.S.; Simões, R.G.; Diogo, H.P.; Minas Da Piedade, M.E.. "Thermochemistry of 2,2,5,7,8-pentamethylchroman-6-ol (PMC) and 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (trolox)". Journal of Chemical Thermodynamics 73 (2014): 140-147. http://www.scopus.com/inward/record.url?eid=2-s2.0-84901229049&partnerID=MN8TOARS.
    10.1016/j.jct.2013.11.032
  58. Simões, R.G.; Diogo, H.P.; Dias, A.; Oliveira, M.C.; Cordeiro, C.; Bernardes, C.E.S.; Minas Da Piedade, M.E.. "Thermal stability of simvastatin under different atmospheres". Journal of Pharmaceutical Sciences 103 1 (2014): 241-248. http://www.scopus.com/inward/record.url?eid=2-s2.0-84890557254&partnerID=MN8TOARS.
    10.1002/jps.23787
  59. Bernardes, C.E.S.; Shimizu, K.; Lobo Ferreira, A.I.M.C.; Santos, L.M.N.B.F.; Canongia Lopes, J.N.. "Structure and aggregation in the 1,3-dialkyl-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquid family: 2. from single to double long alkyl side chains". Journal of Physical Chemistry B 118 24 (2014): 6885-6895. http://www.scopus.com/inward/record.url?eid=2-s2.0-84902952397&partnerID=MN8TOARS.
    10.1021/jp502968u
  60. Shimizu, K.; Bernardes, C.E.S.; Canongia Lopes, J.N.. "Structure and aggregation in the 1-alkyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ionic liquid homologous series". Journal of Physical Chemistry B 118 2 (2014): 567-576. http://www.scopus.com/inward/record.url?eid=2-s2.0-84892775629&partnerID=MN8TOARS.
    10.1021/jp409987d
  61. Bernardes, C.E.S.; Ilharco, L.M.; Minas Da Piedade, M.E.. "Polymorphism in 4'-hydroxyacetophenone: A vibrational analysis". Journal of Molecular Structure 1078 (2014): 181-187. http://www.scopus.com/inward/record.url?eid=2-s2.0-84908555562&partnerID=MN8TOARS.
    10.1016/j.molstruc.2013.11.050
  62. Bernardes, C. E. S.; Lopes, M.L.S.M.; Ascenso, J.R.; Da Piedade, M.E.M.. Corresponding author: Bernardes, C. E. S.. "From molecules to crystals: The solvent plays an active role throughout the nucleation pathway of molecular organic crystals". Crystal Growth and Design 14 11 (2014): 5436-5441. http://www.scopus.com/inward/record.url?eid=2-s2.0-84908691502&partnerID=MN8TOARS.
    10.1021/cg500609g
  63. Simões, R.G.; Bernardes, C.E.S.; Da Piedade, M.E.M.. "Polymorphism in 4-hydroxybenzaldehyde: A crystal packing and thermodynamic study". Crystal Growth and Design 13 7 (2013): 2803-2814. http://www.scopus.com/inward/record.url?eid=2-s2.0-84879868238&partnerID=MN8TOARS.
    10.1021/cg400123p
  64. Simões, R.G.; Bernardes, C.E.S.; Diogo, H.P.; Agapito, F.; Minas Da Piedade, M.E.. "Energetics and structure of simvastatin". Molecular Pharmaceutics 10 7 (2013): 2713-2722. http://www.scopus.com/inward/record.url?eid=2-s2.0-84879704660&partnerID=MN8TOARS.
    10.1021/mp400132r
  65. Bernardes, C. E. S.; Canongia Lopes, J.N.; Da Piedade, M.E.M.. Corresponding author: Bernardes, C. E. S.. "All-atom force field for molecular dynamics simulations on organotransition metal solids and liquids. Application to M(CO)n (M = Cr, Fe, Ni, Mo, Ru, or W) compounds". Journal of Physical Chemistry A 117 43 (2013): 11107-11113. http://www.scopus.com/inward/record.url?eid=2-s2.0-84887094824&partnerID=MN8TOARS.
    10.1021/jp407739h
  66. Shimizu, K.; Bernardes, C.E.S.; Triolo, A.; Canongia Lopes, J.N.. "Nano-segregation in ionic liquids: Scorpions and vanishing chains". Physical Chemistry Chemical Physics 15 38 (2013): 16256-16262. http://www.scopus.com/inward/record.url?eid=2-s2.0-84884149242&partnerID=MN8TOARS.
    10.1039/c3cp52357h
  67. Oliveira, F.S.; Pereiro, A.B.; Araújo, J.M.M.; Bernardes, C.E.S.; Canongia Lopes, J.N.; Todorovic, S.; Feio, G.; et al. "High ionicity ionic liquids (HIILs): Comparing the effect of ethylsulfonate and ethylsulfate anions". Physical Chemistry Chemical Physics 15 41 (2013): 18138-18147. http://www.scopus.com/inward/record.url?eid=2-s2.0-84885120940&partnerID=MN8TOARS.
    10.1039/c3cp52642a
  68. Bernardes, C.E.S.; Da Piedade, M.E.M.. "Crystallization of 4'-hydroxyacetophenone from water: Control of polymorphism via phase diagram studies". Crystal Growth and Design 12 6 (2012): 2932-2941. http://www.scopus.com/inward/record.url?eid=2-s2.0-84861912747&partnerID=MN8TOARS.
    10.1021/cg300134z
  69. Joseph, A.; Bernardes, C.E.S.; Minas Da Piedade, M.E.. "Heat capacity and thermodynamics of solid and liquid pyridine-3-carboxylic acid (nicotinic acid) over the temperature range 296 K to 531 K". Journal of Chemical Thermodynamics 55 (2012): 23-28. http://www.scopus.com/inward/record.url?eid=2-s2.0-84863513206&partnerID=MN8TOARS.
    10.1016/j.jct.2012.06.010
  70. Pereiro, A.B.; Araújo, J.M.M.; Oliveira, F.S.; Bernardes, C.E.S.; Esperança, J.M.S.S.; Canongia Lopes, J.N.; Marrucho, I.M.; Rebelo, L.P.N.. "Inorganic salts in purely ionic liquid media: The development of high ionicity ionic liquids (HIILs)". Chemical Communications 48 30 (2012): 3656-3658. http://www.scopus.com/inward/record.url?eid=2-s2.0-84858376863&partnerID=MN8TOARS.
    10.1039/c2cc30374d
  71. Bernardes, C. E. S.; Minas Da Piedade, M.E.; Canongia Lopes, J.N.. Corresponding author: Bernardes, C. E. S.. "Polymorphism in 4'-hydroxyacetophenone: A molecular dynamics simulation study". Journal of Physical Chemistry B 116 17 (2012): 5179-5184. http://www.scopus.com/inward/record.url?eid=2-s2.0-84860522004&partnerID=MN8TOARS.
    10.1021/jp300341f
  72. Vitorino, J.; Bernardes, C.E.S.; Minas Da Piedade, M.E.. "A general strategy for the experimental study of the thermochemistry of protic ionic liquids: Enthalpy of formation and vaporisation of 1-methylimidazolium ethanoate". Physical Chemistry Chemical Physics 14 13 (2012): 4440-4446. http://www.scopus.com/inward/record.url?eid=2-s2.0-84858389258&partnerID=MN8TOARS.
    10.1039/c2cp40213k
  73. Matias, E.P.; Bernardes, C.E.S.; Piedade, M.F.M.; Minas Da Piedade, M.E.. "A robust yet metastable new hemihydrate of 4-hydroxynicotinic acid". Crystal Growth and Design 11 7 (2011): 2803-2810. http://www.scopus.com/inward/record.url?eid=2-s2.0-79960068500&partnerID=MN8TOARS.
    10.1021/cg1015687
  74. Bernardes, C. E. S.; Minas Da Piedade, M.E.; Canongia Lopes, J.N.. Corresponding author: Bernardes, C. E. S.. "The structure of aqueous solutions of a hydrophilic ionic liquid: The full concentration range of 1-ethyl-3-methylimidazolium ethylsulfate and water". Journal of Physical Chemistry B 115 9 (2011): 2067-2074. http://www.scopus.com/inward/record.url?eid=2-s2.0-79952273289&partnerID=MN8TOARS.
    10.1021/jp1113202
  75. Bernardes, C.E.S.; Piedade, M.F.M.; Da Piedade, M.E.M.. "Structure and energetics of a new hydrate of 4'-hydroxyacetophenone". Crystal Growth and Design 10 7 (2010): 3070-3076. http://www.scopus.com/inward/record.url?eid=2-s2.0-77957690950&partnerID=MN8TOARS.
    10.1021/cg1001804
  76. Freire, M.G.; Neves, C.M.S.S.; Shimizu, K.; Bernardes, C.E.S.; Marrucho, I.M.; Coutinho, J.A.P.; Lopes, J.N.C.; Rebelo, L.P.N.. "Mutual solubility of water and structural/positional isomers of N-alkylpyridinium-based ionic liquids". Journal of Physical Chemistry B 114 48 (2010): 15925-15934. http://www.scopus.com/inward/record.url?eid=2-s2.0-78650087302&partnerID=MN8TOARS.
    10.1021/jp1093788
  77. Leskiv, M.; Bernardes, C. E. S.; Minas Da Piedade, M.E.; Lopes, J.N.C.. Corresponding author: Bernardes, C. E. S.. "Energetics of aqueous solutions of the ionic liquid 1-ethyl-3- methylimidazolium ethylsulfate". Journal of Physical Chemistry B 114 41 (2010): 13179-13188. http://www.scopus.com/inward/record.url?eid=2-s2.0-79952275336&partnerID=MN8TOARS.
    10.1021/jp1067473
  78. Gonçalves, E.M.; Bernardes, C.E.S.; Diogo, H.P.; Minas Da Piedade, M.E.. "Energetics and structure of nicotinic acid (Niacin)". Journal of Physical Chemistry B 114 16 (2010): 5475-5485. http://www.scopus.com/inward/record.url?eid=2-s2.0-77951601825&partnerID=MN8TOARS.
    10.1021/jp101490b
  79. Bernardes, C.E.S.; Da Piedade, M.E.M.. "A fully automatic apparatus for thermal analysis of crystallization from solution and metastable zone width determinations". Journal of Thermal Analysis and Calorimetry 100 2 (2010): 493-500. http://www.scopus.com/inward/record.url?eid=2-s2.0-77951255099&partnerID=MN8TOARS.
    10.1007/s10973-009-0652-9
  80. Leskiv, M.; Bernardes, C.E.S.; Minas Da Piedade, M.E.. "A calorimetric system based on the LKB 10700-1 flow microcalorimeter". Measurement Science and Technology 20 7 (2009): http://www.scopus.com/inward/record.url?eid=2-s2.0-70350697813&partnerID=MN8TOARS.
    10.1088/0957-0233/20/7/075107
  81. Bernardes, C.E.S.; Da Piedade, M.E.M.. "Energetics of the O-H Bond and of intramolecular hydrogen bonding in HOC6H4C(O)Y (Y = H, CH3, CH2CH= CH2, C=CH, CH2F, NH2, NHCH3, NO2, OH, OCH3, OCN, CN, F, Cl, SH, and SCH3) compounds". Journal of Physical Chemistry A 112 40 (2008): 10029-10039. http://www.scopus.com/inward/record.url?eid=2-s2.0-54849407082&partnerID=MN8TOARS.
    10.1021/jp804455u
  82. Bernardes, C.E.S.; Piedade, M.F.M.; Minas Da Piedade, M.E.. "Polymorphism in 4'-hydroxyacetophenone: Structure and energetics". Crystal Growth and Design 8 7 (2008): 2419-2430. http://www.scopus.com/inward/record.url?eid=2-s2.0-54849417157&partnerID=MN8TOARS.
    10.1021/cg7012792
  83. Pinto, S.S.; Bernardes, C.E.S.; Diogo, H.P.; Minas da Piedade, M.E.. "Thermochemistry of 2- and 4-biphenylmethanol". Journal of Chemical Thermodynamics 39 10 (2007): 1384-1391. http://www.scopus.com/inward/record.url?eid=2-s2.0-34548324113&partnerID=MN8TOARS.
    10.1016/j.jct.2007.03.002
  84. Bernardes, C.E.S.; Minas Da Piedade, M.E.; Amaral, L.M.P.F.; Ferreira, A.I.M.C.L.; Ribeiro Da Silva, M.A.V.; Diogo, H.P.; Costa Cabral, B.J.. "Energetics of C-F, C-Cl, C-Br, and C-I bonds in 2-haloethanols. Enthalpies of formation of XCH2CH2OH (X = F, Cl, Br, I) compounds and of the 2-hydroxyethyl radical". Journal of Physical Chemistry A 111 9 (2007): 1713-1720. http://www.scopus.com/inward/record.url?eid=2-s2.0-33947376998&partnerID=MN8TOARS.
    10.1021/jp0675678
  85. Richard, L.S.; Bernardes, C.E.S.; Diogo, H.P.; Leal, J.P.; Da Piedade, M.E.M.. "Energetics of cresols and of methylphenoxyl radicals". Journal of Physical Chemistry A 111 35 (2007): 8741-8748. http://www.scopus.com/inward/record.url?eid=2-s2.0-34548818148&partnerID=MN8TOARS.
    10.1021/jp073515m
  86. Ribeiro Carrott, M.M.L.; Conceição, F.L.; Lopes, J.M.; Carrott, P.J.M.; Bernardes, C.; Rocha, J.; Ramôa Ribeiro, F.. "Comparative study of Al-MCM materials prepared at room temperature with different aluminium sources and by some hydrothermal methods". Microporous and Mesoporous Materials 92 1-3 (2006): 270-285. http://www.scopus.com/inward/record.url?eid=2-s2.0-33646881274&partnerID=MN8TOARS.
    10.1016/j.micromeso.2006.01.010
  87. Mulder, P.; Mozenson, O.; Lin, S.; Bernardes, C.E.S.; Minas Da Piedade, M.E.; Santos, A.F.L.O.M.; Ribeiro Da Silva, M.A.V.; et al. "Effect of ring substitution on the S-H bond dissociation enthalpies of thiophenols. An experimental and computational study". Journal of Physical Chemistry A 110 32 (2006): 9949-9958. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748551991&partnerID=MN8TOARS.
    10.1021/jp062781h
  88. Santos, R.C.; Bernardes, C.E.S.; Diogo, H.P.; Fátirna, M.; Piedade, M.; Canongia Lopes, J.N.; Minas Da Piedade, M.E.. "Energetics of the thermal dimerization of acenaphthylene to heptacyclene". Journal of Physical Chemistry A 110 6 (2006): 2299-2307. http://www.scopus.com/inward/record.url?eid=2-s2.0-33644783050&partnerID=MN8TOARS.
    10.1021/jp056275o
  89. Bernardes, C.E.S.; Santos, L.M.N.B.F.; Da Piedade, M.E.M.. "A new calorimetric system to measure heat capacities of solids by the drop method". Measurement Science and Technology 17 6 (2006): 1405-1408. http://www.scopus.com/inward/record.url?eid=2-s2.0-33646890871&partnerID=MN8TOARS.
    10.1088/0957-0233/17/6/018
Manual
  1. Bernardes, C. E. S.. AGGREGATES - User Manual. Zenodo. 2021.
    Published • http://doi.org/10.5281/zenodo.4450358
Preprint
  1. Rafael N. Bento; Miguel A. Rendas; Valdir A. R. Semedo; Cátia F. Marques; Gonçalo. C. Justino; Carlos E. S. Bernardes; Manuel E. Minas da Piedade; Fernando Antunes. "Energy dissipation in early detection of cellular responses to metabolic challenges". 2022. https://doi.org/10.1101/2022.08.03.502646.
    10.1101/2022.08.03.502646
  2. Bento, Rafael N.; Aradhya, Miguel A.; Semedo, Valdir A. R.; Bernardes, C. E. S.; Piedade, Manuel E. M.; Antunes, Fernando. "The metabolic profile of lag and exponential phases of Saccharomyces cerevisiae growth changes continuously". 2016. http://dx.doi.org/10.1101/063909.
    10.1101/063909
Website
  1. Bernardes, C. E. S.. CRYSTALS AND THEIR SKELETONS. 2021. http://mol2cryst.rd.ciencias.ulisboa.pt/.

Artistic / Performance

Video recording
  1. Bernardes, C. E. S.. 2020. Como Podemos Desenvolver Fármacos Mais Eficazes Controlando a sua Forma Cristalina?. YouTube.
  2. Bernardes, C. E. S.; Bernardes, C.E.S. (Producer); Bernardes, C.E.S. (Director). 2018. DLPGEN Tutorial Channel (4 Episodes). Yourtube.

Other

Other output
  1. Solid-State of Organic Pharmaceutical Compounds. Editor of Special Issue at Journal Molecules. 2022. Bernardes, C. E. S.. https://www.mdpi.com/journal/molecules/special_issues/Solid-State_Pharmaceutical.
  2. Ionic Liquids: Green Solvents for the Future. Co-Editor of Special Issue at Journal Molecules. 2022. Bernardes, C. E. S.. https://www.mdpi.com/journal/molecules/special_issues/Ionic_Solvents.
  3. DLPGEN: Preparing Input Files for Molecular Dynamics Simulations. Current version: 3.0. 2021. Bernardes, Carlos. http://webpages.fc.ul.pt/~cebernardes/dlpgen_prog/Software_dlpgen.html.
  4. STRFACT. Software to compute X-Ray Total Scattering Factors from Molecular Dynamics trajectories Current version: 1.2. 2021. Bernardes, Carlos. https://doi.org/10.5281/zenodo.4762008.
  5. PROTOTYPE: Small Scale Crystallization Reactor. Crystallization monitoring system assisted by videomicroscopy and turbidimetry.. 2021. Bernardes, C. E. S.. https://bit.ly/3YNlbag.
  6. EASY GRAPH II. Software for data plotting and analysis Current version: 2.0.20.1. 2021. Bernardes, Carlos. https://doi.org/10.5281/zenodo.4450358.
    http://doi.org/10.5281/zenodo.4450358
  7. Co-Editor of CQENews (Newsletter). Centro de Química Estrutural, Monthly Newsletter (since 2020-02). 2020. Bernardes, C. E. S.; Marques, J.; Morais, T. S..
  8. PROTOTYPE: Calorimetric Cell for Solution Calorimetry. Prototype of an electrically calibrated cell for solution calorimetry measurements, to be used on an LKB 2277 Thermal Activity Monitor (TAM).. 2020. Bernardes, C. E. S..
  9. 1st CQE Days Meeting: 44 Years Connecting People and Chemistry. Co-Editor of Special Issue at Journal Molecules (ISSN 1420-3049). 2020. Bernardes, C. E. S.. https://www.mdpi.com/journal/molecules/special_issues/CQE_days_meeting.
  10. AGGREGATES. Program to find structures in the simulation results of solutions. Current Version: 3.2.0 (released on 22 January 2021). 2015. Bernardes, Carlos; Bernardes, Carlos. http://webpages.fc.ul.pt/~cebernardes/aggregates_program/Software_aggregates.html.
  11. PROTOTYPE: Crystallization Reactor CB1. Prototype of a fully automatic apparatus to perform crystallization studies and metastable zone width (MSW) determinations.. 2007. Bernardes, C. E. S.. http://molenergetics.fc.ul.pt/Crystal_01.html.
    10.1007/s10973-009-0652-9
  12. EASY GRAPH. Software for data plotting and analysis (First Version) Current version: 1.0.9 (released on July 2010). 2006. Bernardes, Carlos. http://webpages.fc.ul.pt/~cebernardes/EasyGraph/Software-win-EG.html.
Software
  1. Bernardes, C. E. S.. "EASY GRAPH II - Making Data Plotting and Analysis Easier (2.1.24.1)". 2.1.24.1. Windows 7, 8, 10, and 11. 2024.
    10.5281/zenodo.4450357
  2. Bernardes, C. E. S.. "STRFACT: Determining X-Ray Total Scattering Factors from Molecular Dynamics Simulation Data (V. 1.3.1)". 1.3.1. Linux. 2024.
    10.5281/zenodo.4762007
  3. Bernardes, C. E. S.. "AGGREGATES (V. 3.3.1)". 3.3.1. Linux. 2024.
    10.5281/zenodo.4450902
  4. Bernardes, C. E. S.. "DLPGEN: The Route to Prepare Molecular Dynamics Simulations (V. 3.1.1)". 3.1.1. Universidade de Lisboa Faculdade de Ciências. Linux. 2023.
    10.5281/zenodo.8068682
  5. Bernardes, C. E. S.. "CBCAL: A Data Collection Program for Calorimetry Experiments (Version 3)". 2022.
    10.5281/zenodo.6475251
  6. Bernardes, C. E. S.. "VIM Macro: Análise cinética pelo Vyazovkin Isoconversional Method". MS Excel, Macro. 2017.
  7. Bernardes, C. E. S.. "EASY GRAPH: Data Plotting and Analysis Software". 1.0. Windows XP. 2010.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2024/02 Exploring the Relationship Between Crystal Structure and the Properties of Organic Materials MindLab on Functional Materials and 19th Winter Workshop on Molecular Acoustics, Relaxation and Calorimetric Methods
(Szczyrk, Poland)
2023/10 From Molecules to Crystals: A Microscopic Overview Journées d'Étude des Équilibres entre Phases (JEEP 2023)
Laboratoire SMS Rouen (Rouen, France)
2022/03/21 From Molecules to Crystals: A Microscopic Overview Seminar at Centro de Física Teórica e Computacional
Faculdade de Ciências, Universidade de Lisboa (Lisbon, Portugal)
2021/08/26 Thermodynamics of Organic Crystalline Materials 2nd European NECTAR Conference
Universidade de Lisboa, Instituto Superior Técnico (Lisboa, Portugal)
2021/03 Rationalization of Crystallization Processes from the Study of the Organization of Molecules in Solution 14º Encontro Nacional de Química-Física
Universidade de Coimbra (Coimbra, Portugal)
2019/06 From Molecules to Crystals: A "Quick-and-Dirty" Overview FROM MOLECULES TO CRYSTALS AND BEYOND, Workshop: Nucleations between chemistry and marine sciences
Universidade do Algarve (Faro, Portugal)
2018/06/21 From Molecules to Crystals: an Experimental and Theoretical Overview CM1402 Crystallize COST Action – Annual meeting
University College Cork (Cork, United Kingdom)
2017/09/06 Finding Structural Motifs in Molecular Dynamics Trajectories MACC17 : Methods and Applications on Computational Chemistry
Universidade de Coimbra (Coimbra, Portugal)
2017/07/20 Polymorphism in Active Pharmaceutical Ingredients 1º Encontro do Colégio de Química da Universidade de Lisboa
Universidade de Lisboa (Lisboa, Portugal)
2017/03/22 Probing the Initial Stages of Crystallization using Experimental and Theoretical Methods 43rd Conference on Phase Equilibria (JEEP2017)
School of Engineering EEBE Campus Barcelona (Barcelona, Spain)
2016/04/01 Nucleation Studies Using Synchrotron X-ray Diffraction in Combination with Raman Spectroscopy Annual Meeting of COST Action CM1402 Crystallize
Universidade de Coimbra (Coimbra, Portugal)
2015/07/25 Probing the Structure of Solutions Using Molecular Dynamic Simulations Computational Approaches to Materials Design (CAMD) 2015
Universidade de Aveiro (Aveiro, Portugal)
2015/03 Solvent Effects on the Polar Network of Ionic Liquid Solutions 41st Conference on Phase Equilibria (JEEP 2015)
Universidade de Coimbra (Coimbra, Portugal)
2014/06/05 Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals CECAM-HQ-EPFL
Centre Européen de Calcul Atomique et Moléculaire (Lausanne, Switzerland)
2006/04/10 Energetics of Intramolecular Hydrogen Bonding in HO-C6H4(O)X (X = H, CH3, NH2, etc.) Compounds 2nd International Symposium on Calorimetry and Chemical Thermodynamics
Universidade de Campinas (São Pedro, Brazil)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2024/02/01 - Current Estudo do processo de cristalização do Paracetamol
Supervisor
 Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2023/12/29 - Current Development of a microcalorimetry-based biomarker for T cell immunotherapy
Co-supervisor
 Bioquímica (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal
2021/10/01 - Current Energetics of Cocrystals
Co-supervisor of Inês de Oliveira Feliciano
 Química (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal
2018/03 - Current From Molecules to Crystals
Supervisor of Cátia Sofia Duarte Lopes
 Química (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal
2022/09 - 2023/12 Racionalização de Processos de Nucleação de Cristais a Partir de Solução
Co-supervisor of Diogo dos Santos Baptista
 Química (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2022/11/01 - 2023/06/22 Cocristalização como Forma de Solucionar Problemas de Solubilidade de Compostos Farmacêuticos Ativos
Supervisor of Tomás Ramalho Ginestal Monteiro
Universidade de Lisboa Faculdade de Ciências, Portugal
2021/09 - 2022/07 Desenvolvimento e Caracterização de Materiais Multicomponentes da Teobromina
Supervisor of David Fernandes das Neves Pereirinha Ramalho
Universidade de Lisboa Faculdade de Ciências, Portugal
2021/09 - 2022/07 Estudo Energético da Cafeína
Supervisor of Gonçalo Mendes Gilberto
Universidade de Lisboa Faculdade de Ciências, Portugal
2020/09/01 - 2021/07/01 Desenvolvimento de um Campo de Força Intermolecular para os Polimorfos da Prasterona
Supervisor of Paula Encinas
 Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2019/10 - 2021/07/01 Síntese e Caracterização de Diferentes Fases Cristalinas dos Ácidos Fumárico
Supervisor of Bernardo Romeu de Campos
 Química + Química Tecnológica (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2020/09/01 - 2021/05/01 Desenvolvimento de Campos de Força Intermoleculares para Compostos Ativos Farmacêuticos
Supervisor of Daniel Matias
 Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2020/09/01 - 2021/01/18 Study of polymorphs and solvates/hydrates of DHEA
Co-supervisor of Srishti Mehta
Justus-Liebig-Universität Giessen - Fachbereich 09 - Agrarwissenschaften, Oekotrophologie und Umweltmanagement, Germany
2019/09/01 - 2021/01/11 Energética de Polimorfos e Co-Cristais
Supervisor of Inês de Oliveira Feliciano
 Química (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2019/02/01 - 2019/07 Síntese e caracterização de co-cristais com interesse farmacêutico
Co-supervisor of Luís Pereira
Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2019/02 - 2019/07 Preparação de Diferentes Fases Cristalinas dos Ácidos Fumárico e Maleico
Supervisor
 Química + Química Tecnológica (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2018/02/01 - 2018/07/31 Testes de uma Célula Calorimétrica para Estudos de Co-Cristais
Co-supervisor of Inês de Oliveira Feliciano
 Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017/02/01 - 2018/07/31 Cristalização Seletiva de Novas Formas de Compostos Farmacêuticos
Supervisor of Joana Sardinha Rodrigues Alves
 Química Tecnológica (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2018/02/01 - 2018/07/30 Recristalização de Compostos Orgânicos: Verificação do Efeito da Água em Solventes na Cinética da Cristalização
Supervisor of Tatiana Santos Alves
 Química Tecnológica (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2016/09/01 - 2017/09/24 Entalpias de Sublimação de Compostos Organometálicos
Co-supervisor of Mariana Trindade de Donato
 Química (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017/02/01 - 2017/07/31 Cristalização Seletiva de Novas Formas Cristalinas a partir do Ácido Niflúmico
Supervisor of Pedro Luis Tomás Melo
 Química Tecnológica (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017/02/01 - 2017/07/31 Caracterização Energética de Diferentes Fases Cristalinas de Erlotinib
Co-supervisor of Catarina Teixeira António
 Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2015/09/01 - 2016/10/24 Polymorphism in Hydroxybenzoyl Compounds: Structure and Energetics
Co-supervisor of Cátia Sofia Duarte Lopes
 Química (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2015/02/01 - 2015/07/31 Determinação da Entalpia de Sublimação do Metiltrioxorénio(VII) por Microcalorimetria Calvet
Co-supervisor of Mariana Trindade de Donato
Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2014/01/01 - 2014/07/31 Nanotechnology to Increase the Solubility of Pharmaceutical Compounds
Co-supervisor of Cátia Sofia Duarte Lopes
 Química (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2021/05 - Current CQEDays 2021, Spring Meeting (2021/05)
Conference (Other)
 Universidade de Lisboa Centro de Química Estrutural, Portugal
2023/04/04 - 2023/04/05 15º Encontro Nacional de Química-Física (2023/04/04)
Conference (Co-organisor)
 Universidade de Lisboa Faculdade de Ciências, Portugal
2020/05/28 - 2020/05/29 CQEDays 2020, Spring Meeting (2020/05/28 - 2020/05/29)
Conference (Other)
 Universidade de Lisboa Centro de Química Estrutural, Portugal
2019/05/30 - 2019/05/31 1st CQE Days Meeting: 44 Years Connecting People and Chemistry (2019/05/30 - 2019/05/31)
Conference (Member of the Organising Committee)
 Universidade de Lisboa Centro de Química Estrutural, Portugal
2013/04/21 - 2013/04/25 5th Conference on Ionic Liquids – COIL 2013 (Iberian Meeting Pre-symposium) (2013/04/21 - 2013/04/25)
Conference (Member of the Organising Committee)
 Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2023/05 - Current Visita ao Laboratório de Energética Molecular / O Que Tem em Comum Chocolates, Bonecas LOL e Medicamentos?
Other
 Dia Aberto da FCUL
Universidade de Lisboa Faculdade de Ciências, Portugal
2020/11 - Current YouTube Video: Como Podemos Desenvolver Fármacos Mais Eficazes Controlando a sua Forma Cristalina? (https://youtu.be/hXiwV4zTCtE)
Other
 Noite Europeia dos Investigadores 2020
2019/05/08 - Current Oral Presentation entitled: "O que tem em Comum Chocolates, Bonecas LOL e Medicamentos?"
Exhibition
 Dia Aberto da FCUL
Universidade de Lisboa Faculdade de Ciências, Portugal
2017/05/03 - Current Molecular Energetics Laboratory Open to Visitors
Other
 FCUL Open Day 2017
Universidade de Lisboa Faculdade de Ciências, Portugal
2016/04/29 - Current Molecular Energetics Laboratory Open to Visitors
Other
 FCUL Open Day 2016
Universidade de Lisboa Faculdade de Ciências, Portugal
2014/04/21 - Current Molecular Energetics Laboratory Open to Visitors
Other
 FCUL Open Day 2014
Universidade de Lisboa Faculdade de Ciências, Portugal
2013/04/11 - Current Molecular Energetics Laboratory Open to Visitors
Other
 FCUL Open Day 2013
Universidade de Lisboa Faculdade de Ciências, Portugal
2016/07/18 - 2016/07/22 A Química e os Segredos de um Chocolate Perfeito
Workshop
 FCUL program “Ser Cientista”
Universidade de Lisboa Faculdade de Ciências, Portugal

Jury of academic degree

Topic
Role 		Candidate name (Type of degree)
Institution / Organization
2023/07 Highly Efficient Mechanochemical Synthesis of Perovskites
(Thesis) Main arguer
 Katherine Valentina da Silva Bettencourt (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2023/07 Highly Efficient Mechanochemical Synthesis of Perovskites
(Thesis) Main arguer
 Katherine Valentina da Silva Bettencourt (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2022/12 Fluid and Interfacial Properties of Amines by Molecular Dynamics Simulations
(Thesis) Main arguer
 Rui Miguel Pinto Almeida (Master)
Universidade de Lisboa Instituto Superior Técnico, Portugal
2021/01/18 Study of polymorphs and solvates/hydrates of DHEA
Supervisor
 Srishti Mehta (Master)
Justus-Liebig-Universität Giessen - Fachbereich 09 - Agrarwissenschaften, Oekotrophologie und Umweltmanagement, Germany
2021/01/11 Energética de Polimorfos e Co-Cristais
Supervisor
 Inês de Oliveira Feliciano (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017/09/24 Estudo de Entalpias de Sublimação em Compostos Organometálicos
Supervisor
 Mariana Trindade de Donato (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2016/09/26 Polimorfos e Co-Cristais - Ativos Clássicos e Ativos Emergentes
(Thesis) Main arguer
 Elóisa Helena da Luz Silva (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2016/09/24 Polymorphism in Hydroxybenzoyl Compounds: Structure and Energetics
Supervisor
 Cátia Sofia Duarte Lopes (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2016/07/15 Studies of Polymorphs and Solvates of Molecular Organic Solids
(Thesis) Arguer
 Abhinav Joseph (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal

Association member

Society Organization name Role
2021/03/13 - Current Sociedade Portuguesa de Química Associate

Committee member

Activity description
Role 		Institution / Organization
2020/01/01 - Current Member of CQE's Image & Communication Committee
Member
 Universidade de Lisboa Centro de Química Estrutural, Portugal

Conference scientific committee

Conference name Conference host
2022/05/26 - 2022/05/27 CQEDays 2022 Faculdade de Ciências, Universidade de Lisboa
2019/05/30 - 2019/05/31 1st CQE Days Meeting: 44 Years Connecting People and Chemistry Hall of Academia das Ciências de Lisboa

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2022/09/19 - Current 44460 - Engenharia de Cristais -Design de compostos multicomponentes (Teórico-Prática) Química (Licenciatura) Universidade de Lisboa Faculdade de Ciências, Portugal
2020/02/18 - Current Computational Chemistry Practical Course Química (Licenciatura) Universidade de Lisboa Faculdade de Ciências, Portugal
2017/09/01 - 2018/02/28 Lecturer of Physical-Chemistry Bioquímica (Licenciatura) Universidade de Lisboa Faculdade de Ciências, Portugal
2012/09/01 - 2013/02/28 Chemistry Laboratory for Biology undergraduates Bioquímica (Licenciatura) Universidade de Lisboa Faculdade de Ciências, Portugal
2011/09/01 - 2012/02/29 Chemistry Laboratory, for Biology undergraduates Bioquímica (Licenciatura) Universidade de Lisboa Faculdade de Ciências, Portugal

Evaluation committee

Activity description
Role 		Institution / Organization Funding entity
2023/11/01 - Current Projects Reviewer at ReMade@ARI-a Hub for materials research
Other
 Horizon 2020
2019/08 - Current Reviewer for the 2019 Call for Projects of the Grantová Agentura Ceské Republiky
Specialist
 Grantová agentura Ceské republiky, Czech Republic
2022/06/01 - 2022/06/20 Research Project Reviewer Royal Society of New Zealand Marsden Fund, New Zealand Royal Society of New Zealand Marsden Fund

Mentoring / Tutoring

Topic Student name
2023/07/01 - 2023/07/31 Determination of the Enthalpy of Sublimation of Cocrystals Aurélie Pham
2021/04/01 - 2021/07/31 Crystallization of Paracetamol from Solution Sharmistha Saha
2018/07/01 - 2018/07/31 Determination of Enthalpies of Sublimation Noémie Dias Rodrigues
2017/07/01 - 2017/07/31 Determination of Enthalpies of Sublimation Lucie Troisi
2017/03/01 - 2017/07/31 Calorimetric Study of Fermentation processes Anna Juliana Kny
2016/07/01 - 2016/07/31 Determination of Enthalpies of Sublimation Yining Jiang
2015/07/01 - 2015/07/31 Phase transitions and polymorphism in molecular organic pharmaceuticals Diane de Maillard Taillefer
2014/07/01 - 2014/07/31 Polymorphism and phase transitions in molecular organic pharmaceuticals Alice Dauphin
2013/07/01 - 2013/07/31 Determination of Enthalpies of Sublimation Claire Tumeo
2010/09/01 - 2010/12/31 Polymorphism and phase transitions in molecular organic pharmaceuticals Smiljan Slukan
2009/09/01 - 2009/12/31 Development of titration systems Maximilian Bräutigam
2009/09/01 - 2009/12/31 Polymorphism and phase transitions in molecular organic pharmaceuticals Konstantinos Mitrogogos

Other jury / evaluation

Activity description Institution / Organization
2021/09 - Current External Evaluator of the Ph.D. Thesis Project of João Pedro Agria Rei Pires Baptista Universidade de Coimbra Departamento de Química, Portugal
2021/07 - Current Examiner of Diogo dos Santos Baptista Graduation Work Universidade de Lisboa Faculdade de Ciências, Portugal
Distinctions

Award

2022 Honorable Mention at FCUL/CGD Scientific Awards
Universidade de Lisboa, Portugal

Caixa Geral de Depositos, Portugal

Other distinction

2014 2nd Prize at the Competition "Crystals as Art"
2012 PCCP Poster Prize
2002 Honours Grant
Universidade de Évora, Portugal